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1082766-28-6 molecular structure
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3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)aniline

ChemBase ID: 308604
Molecular Formular: C9H11N5
Molecular Mass: 189.21714
Monoisotopic Mass: 189.10144538
SMILES and InChIs

SMILES:
c1(nn(nn1)CC)c1cc(N)ccc1
Canonical SMILES:
CCn1nnc(n1)c1cccc(c1)N
InChI:
InChI=1S/C9H11N5/c1-2-14-12-9(11-13-14)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKey:
BZIHYVZIYILZNX-UHFFFAOYSA-N

Cite this record

CBID:308604 http://www.chembase.cn/molecule-308604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)aniline
IUPAC Traditional name
3-(2-ethyl-1,2,3,4-tetrazol-5-yl)aniline
Synonyms
3-(2-ethyl-2H-tetrazol-5-yl)aniline
CAS Number
1082766-28-6
MDL Number
MFCD11505303

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7550056  LogD (pH = 7.4) 1.7572455 
Log P 1.7572742  Molar Refractivity 78.0852 cm3
Polarizability 20.399849 Å3 Polar Surface Area 69.62 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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